#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/15/4301528.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4301528
loop_
_publ_author_name
'Debdas Mandal'
'Pabitra Baran Chatterjee'
'Shubhajit Bhattacharya'
'Ki-Young Choi'
'Rodolphe Clérac'
'Muktimoy Chaudhury'
_publ_section_title
;
Tetra-, Tri-, and Mononuclear Manganese(II/III) Complexes of a Phenol-Based
N2O2 Capping Ligand: Use of Carboxylates as Ancillary Ligands in Tuning the
Nuclearity of the Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1826
_journal_page_last               1835
_journal_paper_doi               10.1021/ic801132r
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C29 H46 Mn N2 O6'
_chemical_formula_weight         573.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.244(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.274(3)
_cell_length_b                   12.502(2)
_cell_length_c                   14.354(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2908.2(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'π and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19592
_diffrn_reflns_theta_full        25.88
_diffrn_reflns_theta_max         25.88
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.8984
_exptl_absorpt_correction_T_min  0.8451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         5469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                4338
_reflns_number_total             5469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801132r_si_002_3.cif
_cod_data_source_block           MC3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2908.2(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301528
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn01 Mn 0.73415(3) 0.14204(4) 0.99169(4) 0.01628(16) Uani 1 1 d . . .
O1 O 0.82999(15) 0.1810(2) 0.94002(17) 0.0201(6) Uani 1 1 d . . .
O2 O 0.63588(15) 0.1006(2) 1.03576(16) 0.0194(6) Uani 1 1 d . . .
O5 O 0.66706(17) 0.1807(2) 0.85461(18) 0.0306(7) Uani 1 1 d . . .
O3 O 0.75652(18) -0.0062(2) 0.9480(2) 0.0293(7) Uani 1 1 d . . .
N1 N 0.72943(18) 0.2992(2) 1.0514(2) 0.0195(7) Uani 1 1 d . . .
C23 C 0.8023(4) -0.1507(4) 0.8608(5) 0.079(2) Uani 1 1 d . . .
N2 N 0.80087(19) 0.1070(3) 1.1307(2) 0.0216(7) Uani 1 1 d . . .
C6 C 0.8303(2) 0.3734(3) 0.9448(2) 0.0194(8) Uani 1 1 d . . .
O4 O 0.7170(2) -0.0057(4) 0.7968(3) 0.0604(12) Uani 1 1 d . . .
C19 C 0.6170(2) 0.0654(3) 1.1201(2) 0.0185(8) Uani 1 1 d . . .
C20 C 0.6752(2) 0.0216(3) 1.1866(3) 0.0205(8) Uani 1 1 d . . .
C5 C 0.8662(2) 0.2753(3) 0.9277(2) 0.0186(8) Uani 1 1 d . . .
C22 C 0.7643(3) 0.0099(3) 1.1688(3) 0.0254(9) Uani 1 1 d . . .
C24 C 0.8920(4) -0.1186(5) 0.8576(6) 0.082(2) Uani 1 1 d . . .
H24A H 0.9265 -0.1829 0.8579 0.123 Uiso 1 1 calc R . .
H24B H 0.9095 -0.0746 0.9124 0.123 Uiso 1 1 calc R . .
H24C H 0.8980 -0.0775 0.8005 0.123 Uiso 1 1 calc R . .
C8 C 0.9845(3) 0.1670(4) 0.8794(3) 0.0309(10) Uani 1 1 d . . .
C17 C 0.5344(2) 0.0746(3) 1.1403(3) 0.0210(8) Uani 1 1 d . . .
C9 C 0.7462(2) 0.3801(3) 0.9794(3) 0.0225(8) Uani 1 1 d . . .
C15 C 0.5699(3) -0.0048(3) 1.2935(3) 0.0253(9) Uani 1 1 d . . .
C3 C 0.9838(2) 0.3684(3) 0.8777(2) 0.0237(8) Uani 1 1 d . . .
C4 C 0.9456(2) 0.2727(3) 0.8958(2) 0.0212(8) Uani 1 1 d . . .
C28 C 0.5801(3) 0.2026(4) 0.8407(3) 0.0309(10) Uani 1 1 d . . .
C16 C 0.5130(2) 0.0390(3) 1.2265(3) 0.0244(9) Uani 1 1 d . . .
C7 C 0.8715(2) 0.4667(3) 0.9261(3) 0.0224(8) Uani 1 1 d . . .
C21 C 0.6508(3) -0.0128(3) 1.2722(3) 0.0240(8) Uani 1 1 d . . .
C11 C 0.7911(2) 0.2014(3) 1.1905(3) 0.0242(9) Uani 1 1 d . . .
C2 C 0.9476(2) 0.4666(3) 0.8906(2) 0.0233(8) Uani 1 1 d . . .
C12 C 0.6474(3) 0.3254(4) 1.0834(3) 0.0265(9) Uani 1 1 d . . .
C10 C 0.7932(2) 0.3024(3) 1.1327(3) 0.0245(9) Uani 1 1 d . . .
C26 C 0.7769(6) -0.2148(8) 0.7760(9) 0.169(6) Uani 1 1 d . . .
H26A H 0.8082 -0.2818 0.7779 0.253 Uiso 1 1 calc R . .
H26B H 0.7878 -0.1741 0.7201 0.253 Uiso 1 1 calc R . .
H26C H 0.7178 -0.2307 0.7740 0.253 Uiso 1 1 calc R . .
C18 C 0.4712(3) 0.1224(4) 1.0701(3) 0.0283(9) Uani 1 1 d . . .
C1 C 0.9894(3) 0.5692(4) 0.8682(3) 0.0315(10) Uani 1 1 d . . .
C25 C 0.7925(6) -0.2203(5) 0.9432(9) 0.169(6) Uani 1 1 d . . .
H25A H 0.7372 -0.2519 0.9374 0.253 Uiso 1 1 calc R . .
H25B H 0.7998 -0.1773 1.0005 0.253 Uiso 1 1 calc R . .
H25C H 0.8339 -0.2773 0.9460 0.253 Uiso 1 1 calc R . .
C14 C 0.5449(3) -0.0442(4) 1.3865(3) 0.0362(11) Uani 1 1 d . . .
C13 C 0.8889(3) 0.0863(4) 1.1226(3) 0.0305(10) Uani 1 1 d . . .
C27 C 0.7534(3) -0.0459(4) 0.8673(4) 0.0439(14) Uani 1 1 d . . .
C29 C 0.6251(6) 0.8044(6) 0.6145(6) 0.101(3) Uani 1 1 d . . .
H29A H 0.6672 0.7484 0.6146 0.151 Uiso 1 1 calc R . .
H29B H 0.5886 0.8004 0.5565 0.151 Uiso 1 1 calc R . .
H29C H 0.5927 0.7943 0.6682 0.151 Uiso 1 1 calc R . .
O6 O 0.6652(4) 0.9093(4) 0.6211(4) 0.0943(16) Uani 1 1 d . . .
H6 H 0.6866 0.9190 0.6760 0.142 Uiso 1 1 calc R . .
H7 H 0.850(2) 0.530(4) 0.938(3) 0.021(11) Uiso 1 1 d . . .
H21 H 0.694(2) -0.040(3) 1.318(3) 0.020(10) Uiso 1 1 d . . .
H16 H 0.454(2) 0.046(3) 1.239(3) 0.021(10) Uiso 1 1 d . . .
H8A H 1.039(3) 0.175(4) 0.861(3) 0.043(14) Uiso 1 1 d . . .
H8C H 0.944(3) 0.128(4) 0.828(3) 0.043(13) Uiso 1 1 d . . .
H3 H 1.037(3) 0.366(4) 0.856(3) 0.035(12) Uiso 1 1 d . . .
H1A H 0.996(3) 0.611(4) 0.920(4) 0.043(14) Uiso 1 1 d . . .
H1B H 1.039(3) 0.555(4) 0.845(4) 0.050(15) Uiso 1 1 d . . .
H11B H 0.741(2) 0.196(3) 1.215(2) 0.006(8) Uiso 1 1 d . . .
H11A H 0.836(2) 0.202(3) 1.244(3) 0.017(10) Uiso 1 1 d . . .
H14A H 0.590(3) -0.041(4) 1.437(4) 0.044(14) Uiso 1 1 d . . .
H22A H 0.795(2) -0.009(3) 1.227(3) 0.023(11) Uiso 1 1 d . . .
H22B H 0.769(3) -0.044(4) 1.123(3) 0.028(11) Uiso 1 1 d . . .
H14B H 0.527(3) -0.121(5) 1.386(4) 0.061(17) Uiso 1 1 d . . .
H9A H 0.741(2) 0.450(3) 1.006(3) 0.018(10) Uiso 1 1 d . . .
H13A H 0.914(3) 0.147(4) 1.096(3) 0.027(11) Uiso 1 1 d . . .
H10A H 0.846(2) 0.311(3) 1.108(3) 0.017(10) Uiso 1 1 d . . .
H12A H 0.606(3) 0.323(3) 1.030(3) 0.023(11) Uiso 1 1 d . . .
H13B H 0.915(3) 0.065(4) 1.182(3) 0.039(13) Uiso 1 1 d . . .
H13C H 0.893(3) 0.031(4) 1.077(3) 0.028(12) Uiso 1 1 d . . .
H18A H 0.484(3) 0.195(5) 1.050(4) 0.051(15) Uiso 1 1 d . . .
H18B H 0.423(3) 0.123(4) 1.088(4) 0.054(16) Uiso 1 1 d . . .
H28A H 0.546(3) 0.153(4) 0.881(4) 0.050(14) Uiso 1 1 d . . .
H28B H 0.559(3) 0.192(4) 0.777(3) 0.039(13) Uiso 1 1 d . . .
H28C H 0.570(3) 0.274(5) 0.853(4) 0.055(17) Uiso 1 1 d . . .
H10B H 0.786(3) 0.368(4) 1.170(3) 0.030(11) Uiso 1 1 d . . .
H12B H 0.636(3) 0.278(3) 1.134(3) 0.025(11) Uiso 1 1 d . . .
H9B H 0.705(3) 0.368(3) 0.928(3) 0.022(10) Uiso 1 1 d . . .
H14C H 0.496(4) 0.000(5) 1.401(4) 0.061(17) Uiso 1 1 d . . .
H12C H 0.648(3) 0.396(4) 1.110(3) 0.036(13) Uiso 1 1 d . . .
H1C H 0.956(3) 0.607(5) 0.823(4) 0.061(17) Uiso 1 1 d . . .
H18C H 0.469(3) 0.090(5) 1.011(4) 0.064(17) Uiso 1 1 d . . .
H8B H 0.988(3) 0.128(4) 0.934(4) 0.046(14) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn01 O1 176.39(11) . . ?
O2 Mn01 O3 92.06(11) . . ?
O1 Mn01 O3 86.20(11) . . ?
O2 Mn01 N1 93.21(11) . . ?
O1 Mn01 N1 88.95(11) . . ?
O3 Mn01 N1 170.66(12) . . ?
O2 Mn01 O5 89.63(10) . . ?
O1 Mn01 O5 87.23(11) . . ?
O3 Mn01 O5 90.73(12) . . ?
N1 Mn01 O5 97.01(12) . . ?
O2 Mn01 N2 90.27(11) . . ?
O1 Mn01 N2 92.92(11) . . ?
O3 Mn01 N2 90.64(12) . . ?
N1 Mn01 N2 81.63(12) . . ?
O5 Mn01 N2 178.63(12) . . ?
C5 O1 Mn01 133.0(2) . . ?
C19 O2 Mn01 132.4(2) . . ?
C28 O5 Mn01 124.4(2) . . ?
C27 O3 Mn01 131.4(3) . . ?
C12 N1 C10 109.4(3) . . ?
C12 N1 C9 107.0(3) . . ?
C10 N1 C9 111.4(3) . . ?
C12 N1 Mn01 113.0(2) . . ?
C10 N1 Mn01 106.9(2) . . ?
C9 N1 Mn01 109.2(2) . . ?
C26 C23 C25 107.1(7) . . ?
C26 C23 C24 108.4(5) . . ?
C25 C23 C24 110.6(8) . . ?
C26 C23 C27 113.6(8) . . ?
C25 C23 C27 110.8(5) . . ?
C24 C23 C27 106.3(4) . . ?
C13 N2 C11 110.1(3) . . ?
C13 N2 C22 108.2(3) . . ?
C11 N2 C22 111.9(3) . . ?
C13 N2 Mn01 111.2(2) . . ?
C11 N2 Mn01 107.1(2) . . ?
C22 N2 Mn01 108.3(2) . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 C9 119.3(3) . . ?
C5 C6 C9 121.2(3) . . ?
O2 C19 C20 123.2(3) . . ?
O2 C19 C17 117.3(3) . . ?
C20 C19 C17 119.6(3) . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 C22 121.8(3) . . ?
C21 C20 C22 118.5(4) . . ?
O1 C5 C6 123.9(3) . . ?
O1 C5 C4 116.8(3) . . ?
C6 C5 C4 119.3(3) . . ?
N2 C22 C20 114.2(3) . . ?
C16 C17 C19 118.7(4) . . ?
C16 C17 C18 121.0(4) . . ?
C19 C17 C18 120.3(3) . . ?
N1 C9 C6 115.0(3) . . ?
C21 C15 C16 117.7(3) . . ?
C21 C15 C14 120.7(4) . . ?
C16 C15 C14 121.7(4) . . ?
C2 C3 C4 122.6(3) . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 C8 122.1(3) . . ?
C5 C4 C8 119.0(4) . . ?
C15 C16 C17 122.6(4) . . ?
C2 C7 C6 122.5(4) . . ?
C15 C21 C20 121.8(4) . . ?
N2 C11 C10 109.8(3) . . ?
C3 C2 C7 117.2(4) . . ?
C3 C2 C1 121.7(4) . . ?
C7 C2 C1 121.1(4) . . ?
N1 C10 C11 111.0(3) . . ?
O4 C27 O3 124.9(5) . . ?
O4 C27 C23 120.7(5) . . ?
O3 C27 C23 114.4(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn01 O2 1.847(2) . ?
Mn01 O1 1.852(2) . ?
Mn01 O3 2.000(3) . ?
Mn01 N1 2.147(3) . ?
Mn01 O5 2.215(3) . ?
Mn01 N2 2.226(3) . ?
O1 C5 1.337(4) . ?
O2 C19 1.350(4) . ?
O5 C28 1.436(5) . ?
O3 C27 1.257(5) . ?
N1 C12 1.488(5) . ?
N1 C10 1.489(5) . ?
N1 C9 1.489(5) . ?
C23 C26 1.484(10) . ?
C23 C25 1.488(12) . ?
C23 C24 1.519(8) . ?
C23 C27 1.541(8) . ?
N2 C13 1.471(5) . ?
N2 C11 1.476(5) . ?
N2 C22 1.479(5) . ?
C6 C7 1.383(5) . ?
C6 C5 1.391(5) . ?
C6 C9 1.499(5) . ?
O4 C27 1.231(7) . ?
C19 C20 1.393(5) . ?
C19 C17 1.406(5) . ?
C20 C21 1.394(5) . ?
C20 C22 1.503(5) . ?
C5 C4 1.409(5) . ?
C8 C4 1.494(6) . ?
C17 C16 1.389(5) . ?
C17 C18 1.496(6) . ?
C15 C21 1.382(6) . ?
C15 C16 1.386(6) . ?
C15 C14 1.511(5) . ?
C3 C2 1.381(6) . ?
C3 C4 1.383(5) . ?
C7 C2 1.383(5) . ?
C11 C10 1.514(6) . ?
C2 C1 1.500(6) . ?
C29 O6 1.464(9) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139126458
